5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile

C24H19FN4O2 — CID 58424676

IUPAC5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile
SMILESCN1OC2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C24H19FN4O2/c1-29-23(27)28-24(31-29)13-22(15-5-3-2-4-6-15)30-21-10-8-17(12-19(21)24)16-7-9-20(25)18(11-16)14-26/h2-12,22H,13H2,1H3,(H2,27,28)
InChIKeyWRRQOXDRMLJCOC-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.23
Rot. Bonds2

About 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile

5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile (PubChem CID 58424676) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile
PubChem CID58424676
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile
SMILESCN1OC2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C24H19FN4O2/c1-29-23(27)28-24(31-29)13-22(15-5-3-2-4-6-15)30-21-10-8-17(12-19(21)24)16-7-9-20(25)18(11-16)14-26/h2-12,22H,13H2,1H3,(H2,27,28)
InChIKeyWRRQOXDRMLJCOC-UHFFFAOYSA-N
XLogP4.23
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile (CID 58424676) is 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile is CN1OC2(CC(c3ccccc3)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N.
What is the InChIKey of 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile?
The InChIKey is WRRQOXDRMLJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-29-23(27)28-24(31-29)13-22(15-5-3-2-4-6-15)30-21-10-8-17(12-19(21)24)16-7-9-20(25)18(11-16)14-26/h2-12,22H,13H2,1H3,(H2,27,28).
What are the key properties of 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile?
5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile has a molecular weight of 414.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 58424676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).